4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid

C12H10N6O2 — CID 169346911

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H10N6O2/c1-7-4-8(12(19)20)2-3-10(7)14-6-9(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyHBNFDMLPJUTPKU-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.18
Rot. Bonds4

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid (PubChem CID 169346911) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
PubChem CID169346911
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H10N6O2/c1-7-4-8(12(19)20)2-3-10(7)14-6-9(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyHBNFDMLPJUTPKU-UHFFFAOYSA-N
XLogP1.18
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345281
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343092
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid (CID 169346911) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
The InChIKey is HBNFDMLPJUTPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-7-4-8(12(19)20)2-3-10(7)14-6-9(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 169346911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).